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Application of MM-GB/SA and WaterMap to SRC Kinase Inhibitor Potency Prediction
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cmdc.200900501openalex-snapshot
Understanding Kinase Selectivity Through Energetic Analysis of Binding Site Waters
inferredcites →https://doi.org/10.1002/cmdc.201000533openalex-snapshot
Contribution of Explicit Solvent Effects to the Binding Affinity of Small‐Molecule Inhibitors in Blood Coagulation Factor Serine Proteases
inferredcites →https://doi.org/10.1002/pro.177openalex-snapshot
High‐energy water sites determine peptide binding affinity and specificity of PDZ domains
inferredcites →https://doi.org/10.1016/0092-8674(91)90499-oopenalex-snapshot
Targeted disruption of the c-src proto-oncogene leads to osteopetrosis in mice
inferredcites →https://doi.org/10.1016/j.bmcl.2008.06.042openalex-snapshot
Novel N9-arenethenyl purines as potent dual Src/Abl tyrosine kinase inhibitors
inferredcites →https://doi.org/10.1016/j.ceb.2009.01.014openalex-snapshot
The interplay of structural information and functional studies in kinase drug design: insights from BCR-Abl
inferredcites →https://doi.org/10.1016/s8756-3282(00)00373-2openalex-snapshot
Progressive increase in bone mass and development of odontomas in aging osteopetrotic c-src-deficient mice
inferredcites →https://doi.org/10.1021/ci800004wopenalex-snapshot
MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization
inferredcites →https://doi.org/10.1021/ci900497dopenalex-snapshot
Addressing Limitations with the MM-GB/SA Scoring Procedure using the WaterMap Method and Free Energy Perturbation Calculations
inferredcites →https://doi.org/10.1021/ja0771033openalex-snapshot
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
inferredcites →https://doi.org/10.1021/jm0100279openalex-snapshot
Are Free Energy Calculations Useful in Practice? A Comparison with Rapid Scoring Functions for the p38 MAP Kinase Protein System
inferredcites →https://doi.org/10.1021/jm060522aopenalex-snapshot
Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
inferredcites →https://doi.org/10.1021/ml100008sopenalex-snapshot
Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor
inferredcites →https://doi.org/10.1023/a:1023772912750openalex-snapshot
Src family kinases in tumor progression and metastasis
inferredcites →https://doi.org/10.1083/jcb.151.2.311openalex-snapshot
Decreased C-Src Expression Enhances Osteoblast Differentiation and Bone Formation
inferredcites →https://doi.org/10.1111/j.1747-0285.2005.00316.xopenalex-snapshot
Structural Basis of Src Tyrosine Kinase Inhibition with a New Class of Potent and Selective Trisubstituted Purine‐based Compounds
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00615.xopenalex-snapshot
SAR of Carbon‐Linked, 2‐Substituted Purines: Synthesis and Characterization of AP23451 as a novel Bone‐Targeted Inhibitor of Src Tyrosine Kinase With In Vivo Anti‐Resorptive Activity
inferredcites →https://doi.org/10.1517/13543784.13.1.1openalex-snapshot
Cancer metastasis therapeutic targets and drug discovery: emerging small-molecule protein kinase inhibitors
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
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Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach
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Identification of phytochemical as a dual inhibitor of PI3K and mTOR: a structure-based computational approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12312-1openalex-snapshot
Drug Discovery Technologies: Current and Future Trends
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.11.059openalex-snapshot
Computational modeling and design of renin inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.10.044openalex-snapshot
Comprehending renin inhibitor’s binding affinity using structure-based approaches
inferred← citeshttps://doi.org/10.1016/j.bmcl.2018.05.061openalex-snapshot
Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands
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Discovery and optimization of narrow spectrum inhibitors of Tousled like kinase 2 (TLK2) using quantitative structure activity relationships
inferred← citeshttps://doi.org/10.1016/j.ejphar.2026.178971openalex-snapshot
In silico and in vitro evaluation of risedronate as a DKK1 antagonist: Implications for neuroprotection through DKK1–LRP6 modulation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109329openalex-snapshot
Computational identification of marine-derived inhibitors of Cyclophilin D and Protease-Activated Receptor-1 for the treatment of ischemic disease
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129396openalex-snapshot
Virtual structure-based docking, WaterMap, and molecular dynamics guided identification of the potential natural compounds as inhibitors of protein-tyrosine phosphatase 1B
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00055openalex-snapshot
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00411openalex-snapshot
Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein–Ligand Binding
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00597openalex-snapshot
Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening
inferred← citeshttps://doi.org/10.1021/jm501597jopenalex-snapshot
Selection of Fragments for Kinase Inhibitor Design: Decoration Is Key
inferred← citeshttps://doi.org/10.1038/s41573-021-00252-yopenalex-snapshot
Trends in kinase drug discovery: targets, indications and inhibitor design
inferred← citeshttps://doi.org/10.1517/17460441.2013.749853openalex-snapshot
Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap
inferred← citeshttps://doi.org/10.1517/17460441.2015.1032936openalex-snapshot
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
inferred← citeshttps://doi.org/10.3390/molecules23051221openalex-snapshot
1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors
inferred← citeshttps://doi.org/10.3390/toxins12100652openalex-snapshot
Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels
inferred← citeshttps://doi.org/10.3844/ajabssp.2013.89.106openalex-snapshot
Identification of Pharmacological Targets Combining Docking and Molecular Dynamics Simulations
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